MMsINC Database Search


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MMsINC code: MMs00430026

Type: Neutral
Formula: C₁₈H₂₀ClFN₂O₂

SMILES:

Clc1cccc(F)c1CN1C=C(C=C(NC(=O)CC(C)C)C1=O)C

InChI:

InChI=1/C18H20ClFN2O2/c1-11(2)7-17(23)21-16-8-12(3)9-22(18(16)24)10-13-14(19)5-4-6-15(13)20/h4-6,8-9,11H,7,10H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.727 kcal/mol

Physical Properties
Molecular Weight: 350.821 g/mol	logS: -4.87616	SlogP: 4.0377	Reactive groups: 0

Topological Properties
Globularity: 0.0743855	Sterimol/B1: 2.02642	Sterimol/B2: 2.87773	Sterimol/B3: 4.28604
Sterimol/B4: 9.54007	Sterimol/L: 16.1063

Surface and Volume Properties
Accessible surface: 590.8	Positive charged surface: 355.328	Negative charged surface: 235.472	Volume: 323.625
Hydrophobic surface: 499.119	Hydrophilic surface: 91.681

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.